具有胃肠消化稳定性的抗氧化青稞蛋白肽的虚拟筛选和分子相互作用研究  

Virtual Screening and Molecular Interaction Analysis of Antioxidant Hordeum Vulgare Peptides with Gastrointestinal Digestive Stability

作　　者：关越鹏 韩蕊 袁东平 Guan Yuepeng;Han Rui;Yuan Dongping(Beijing Institute of Fashion Technology,Beijing 100105;China Association of Fragrance Flavour and Cosmetic Industries,Beijing 100079;Qinghai Yijie Bioengineering Co.,Ltd,Qinghai 810000)

机构地区：[1]北京服装学院,北京100105 [2]中国香料香精化妆品工业协会,北京100079 [3]青海益洁生物工程有限公司,青海810000

出　　处：《明胶科学与技术》2023年第2期79-87,共9页The Science and Technology of Gelatin

摘　　要：由于与氧化应激相关的慢性疾病的发病率不断上升和基于靶点的虚拟筛选技术的突飞猛进,从经胃肠消化的青稞蛋白中鉴定和筛选新型天然抗氧化肽具有重要意义。通过计算机模拟胃肠消化,结合胃蛋白酶、胰蛋白酶和胰凝乳蛋白酶,建立经胃肠消化后的青稞种子蛋白肽库。随即通过在线生物信息学工具PeptideRanker、ToxinPred和AnOxPePred,分别对候选抗氧化肽的潜在生物活性和细胞毒性进行分析和筛选。通过对Keap1靶向肽抑制剂的分子对接进一步筛选鉴定的肽,并研究它们的理论相互作用机制。分子对接结果表明,青稞肽的推测抗氧化机制有助于它们阻断Keap1-Nrf2相互作用。合成肽的抗氧化活性证明,RDCRF和DCRF对DPPH和超氧自由基具有很强的清除能力。因此青稞蛋白肽具有作为预防和治疗氧化应激相关慢性疾病的功能成分的潜力。Given the increasing incidence of chronic diseases associated with oxidative stress and the rapid advances in targetbased virtual screening technology,it is significant to identify and screen novel natural antioxidant peptides from barley proteins that have undergone gastrointestinal digestion.By simulating gastrointestinal digestion via computer,and incorporating pepsin,trypsin,and chymotrypsin,a library of barley seed protein peptides post-gastrointestinal digestion was established.The potential bioactivities and cytotoxicity of candidate antioxidant peptides were then analyzed and screened respectively using the online bioinformatics tools PeptideRanker,ToxinPred,and AnOxPePred.The identified peptides were further screened by molecular docking to Keapl targeting peptide inhibitors and their theoretical interaction mechanisms were investigated.The molecular docking results suggested that the postulated antioxidant mechanisms of barley peptides contribute to their blocking of the Keap1-Nrf2 interaction.The antioxidant activities of synthetic peptides demonstrated that RDCRF and DCRF have strong scavenging abilities against DPPH and superoxide radicals.Thus,hordeum vulgare peptides hold potential as functional ingredients for the prevention and treatment of oxidative stress-related chronic diseases.

关 键 词：青稞蛋白肽 抗氧化 氧化应激 虚拟筛选 计算机模拟消化 

分 类 号：S512.3[农业科学—作物学]